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BioLiP

Structure of PDB 9ezj Chain A Binding Site BS01

Receptor Information
>9ezj Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLEENELLLKSEQEKTLLELVEA
WLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAEEKEEQVAEFQKQK
EVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLL
TSLMDIDSLMTKWRYNHVCMVHRMLGSRYKVFVDLFNLSTYLIPRHWIPK
MNPTIHKFLYTAEY
Ligand information
Ligand IDZIQ
InChIInChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZTTWHZHBPDYSQB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6CC(Cc1c[nH]c2c1cccc2)(C(=O)O)N
OpenEye OEToolkits 2.0.6C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N
CACTVS 3.385C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 12.01NC(C(O)=O)(Cc1cnc2c1cccc2)C
FormulaC12 H14 N2 O2
Namealpha-methyl-L-tryptophan
ChEMBL
DrugBank
ZINCZINC000000039095
PDB chain9ezj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9ezj Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
Resolution2.612 Å
Binding residue
(original residue number in PDB)		R103 E105 W208 R211 T212 P213 F304
Binding residue
(residue number reindexed from 1)		R64 E66 W151 R154 T155 P156 F243
Annotation score2
Enzymatic activity
Enzyme Commision number 1.13.11.11: tryptophan 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0004833 tryptophan 2,3-dioxygenase activity
GO:0005515 protein binding
GO:0016597 amino acid binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006568 tryptophan metabolic process
GO:0006569 tryptophan catabolic process
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019442 tryptophan catabolic process to acetyl-CoA
GO:0051289 protein homotetramerization
GO:1904842 response to nitroglycerin
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:9ezj, PDBe:9ezj, PDBj:9ezj
PDBsum9ezj
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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